(5R)-5-({10-[(1,2,3,4-tetrahydroacridin-9-yl)amino]decyl}amino)-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 4177
• 分子式: C32H44N4O
• 平均质量: 500.71796
• 单一同位素质量: 500.35151205
• SMILES: O=c1[nH]c2c(cc1)[C@@H](CCC2)NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12
• Canonical SMILES: O=c1ccc2c([nH]1)CCC[C@H]2NCCCCCCCCCCNc1c2CCCCc2nc2c1cccc2
• InChI: InChI=1S/C32H44N4O/c37-31-21-20-24-27(18-13-19-28(24)36-31)33-22-11-5-3-1-2-4-6-12-23-34-32-25-14-7-9-16-29(25)35-30-17-10-8-15-26(30)32/h7,9,14,16,20-21,27,33H,1-6,8,10-13,15,17-19,22-23H2,(H,34,35)(H,36,37)/t27-/m1/s1
• InChIKey: ROTFGKJJMRTWBD-HHHXNRCGSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-5-({10-[(1,2,3,4-tetrahydroacridin-9-yl)amino]decyl}amino)-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: @(R)-tacrine(10)-hupyridone
• 别名: (R)-tacrine(10)-hupyridone

登记号

• PubChem SID: 46505238; 160967609
• PubChem CID: 5326966

理论计算性质

JChem

• Acid pKa: 11.334502
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0526994
• LogD (pH = 7.4): 2.2801619
• Log P: 5.8759212
• 摩尔折射率: 155.7953 cm^3
• 极化性: 60.4132 Å^3
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 6.89
• LOG S: -5.82
• 溶解度: 7.51e-04 g/l

详细说明

DrugBank - DB04614

Drug information: experimental